
 CHEMBL2413512

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.1035    0.5493    3.8889 C   0  0  0  0  0
    1.8303   -0.4561    3.0481 C   0  0  0  0  0
    1.2076   -1.6155    2.6455 C   0  0  0  0  0
    1.9623   -2.4835    1.8822 C   0  0  0  0  0
    3.2446   -2.2323    1.5425 N   0  0  0  0  0
    3.7827   -1.0799    1.9788 C   0  0  0  0  0
    3.1073   -0.1837    2.7246 N   0  0  0  0  0
    5.1134   -0.7835    1.6658 N   0  0  0  0  0
    5.9469    0.0554    2.4721 C   0  0  0  0  0
    7.1631   -0.6880    1.9060 C   0  0  0  0  0
    6.1629   -1.7139    1.3460 C   0  0  0  0  0
    6.3454   -2.0395   -0.1395 C   0  0  0  0  0
    6.4155   -0.8052   -0.9451 N   0  0  0  0  0
    7.1427    0.3405   -0.3928 C   0  0  0  0  0
    7.9893    0.0161    0.8358 C   0  0  0  0  0
    5.8715   -0.6199   -2.2235 C   0  0  0  0  0
    5.9087    0.4600   -2.8186 O   0  0  0  0  0
    5.1420   -1.7150   -2.9048 C   0  0  0  0  0
    5.4219   -2.1303   -4.2231 C   0  0  0  0  0
    4.5415   -3.0296   -4.8651 C   0  0  0  0  0
    3.4144   -3.5168   -4.2040 C   0  0  0  0  0
    3.1360   -3.0771   -2.9190 C   0  0  0  0  0
    3.9652   -2.1648   -2.2802 C   0  0  0  0  0
    2.0372   -3.5203   -2.2945 F   0  0  0  0  0
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    6.5946   -1.8182   -6.3253 N   0  0  0  0  0
    7.7467   -1.2224   -6.6338 C   0  0  0  0  0
    8.4072   -0.8419   -5.4660 C   0  0  0  0  0
    7.6824   -1.1841   -4.3989 N   0  0  0  0  0
    1.3650   -3.7751    1.4132 C   0  0  0  0  0
    1.7265    1.4321    4.0671 H   0  0  0  0  0
    0.8449    0.1144    4.8594 H   0  0  0  0  0
    0.1879    0.8774    3.3868 H   0  0  0  0  0
    0.1825   -1.8344    2.9146 H   0  0  0  0  0
    5.7944   -0.0982    3.5469 H   0  0  0  0  0
    5.8558    1.1168    2.2297 H   0  0  0  0  0
    7.8126   -1.0923    2.6935 H   0  0  0  0  0
    6.0960   -2.6213    1.9621 H   0  0  0  0  0
    5.5661   -2.7196   -0.4767 H   0  0  0  0  0
    7.2969   -2.5643   -0.2876 H   0  0  0  0  0
    6.3948    1.1063   -0.1535 H   0  0  0  0  0
    7.7869    0.7621   -1.1736 H   0  0  0  0  0
    8.4280    0.9345    1.2413 H   0  0  0  0  0
    8.8228   -0.6331    0.5404 H   0  0  0  0  0
    4.7319   -3.3697   -5.8830 H   0  0  0  0  0
    2.7461   -4.2184   -4.6928 H   0  0  0  0  0
    3.6724   -1.7888   -1.3023 H   0  0  0  0  0
    8.0401   -1.1104   -7.6685 H   0  0  0  0  0
    9.3635   -0.3547   -5.3428 H   0  0  0  0  0
    2.0706   -4.3275    0.7847 H   0  0  0  0  0
    0.4613   -3.5841    0.8262 H   0  0  0  0  0
    1.1073   -4.4023    2.2727 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 42  1  0  0  0
 15 43  1  0  0  0
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 16 18  1  0  0  0
 16 17  2  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 24  1  0  0  0
 23 47  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2413512

>  <PubChem CID>
52918933

>  <Formula>
C21H22FN7O

>  <Molecular Weight>
407.453000

>  <IUPAC Name>
[(1S,6R)-7-(4,6-dimethylpyrimidin-2-yl)-4,7-diazabicyclo[4.2.0]octan-4-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=NC(=N1)N2CC3C2CN(CC3)C(=O)C4=C(C=CC(=C4)F)N5N=CC=N5)C

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)N2C[C@H]3[C@@H]2CN(CC3)C(=O)C4=C(C=CC(=C4)F)N5N=CC=N5)C

>  <InChI Std. ID>
InChI=1S/C21H22FN7O/c1-13-9-14(2)26-21(25-13)28-11-15-5-8-27(12-19(15)28)20(30)17-10-16(22)3-4-18(17)29-23-6-7-24-29/h3-4,6-7,9-10,15,19H,5,8,11-12H2,1-2H3/t15-,19-/m0/s1

>  <InChI Key>
AIJWSTPDSILCOZ-KXBFYZLASA-N

